CIS-4-HEPTENAL (CHEM005143)

Record Information
Version1.0
Creation Date2016-05-19 01:58:35 UTC
Update Date2026-04-17 18:21:12 UTC
Accession NumberCHEM005143
Identification
Common NameCIS-4-HEPTENAL
ClassSmall Molecule
Description
(Z)-4-Heptenal is found in milk and milk products. (Z)-4-Heptenal is a flavouring agent. (Z)-4-Heptenal is used in cream and butter flavourings. (Z)-4-Heptenal is a component of butter. (Z)-4-Heptenal is widespread trace constituent of food flavour
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
( Z)-Hept-4-enalHMDB
(4Z)-4-HeptenalHMDB
(Z)-4-Hepten-1-alHMDB
4-(Z)-HeptenalHMDB
4-HeptenalHMDB
cis-4-Hepten-1-alHMDB
cis-4-HeptenalHMDB
FEMA 3289HMDB
Hept-4(Z)-enalHMDB
Hept-cis-4-enalHMDB
Chemical FormulaC7H12O
Average Molecular Mass112.170 g/mol
Monoisotopic Mass112.089 g/mol
CAS Registry Number6728-31-0
IUPAC Name(4Z)-hept-4-enal
Traditional Name(4Z)-hept-4-enal
SMILESCC\C=C/CCC=O
InChI IdentifierInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyVVGOCOMZRGWHPI-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.31 g/LALOGPS
logP2.09ALOGPS
logP1.73ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.72ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability13.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031483
FooDB IDFDB008061
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4515279
ChEBI IDNot Available
PubChem Compound ID5362814
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.